Results for “TaNbMo” | Engineering Papers

DOE OSTI2020

Materials Data on TaNbMo by Materials Project

TaNbMo crystallizes in the orthorhombic Fmm2 space group. The structure is one-dimensional and consists of four TaNbMo ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Ta–Mo bond lengths are 2.74 Å. Nb is bonded in a 4-coordinate geometry to two equivalent Mo atoms. Both Nb–Mo bond lengths are 2.76 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Neural-network model for force prediction in multi-principal-element alloys

Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (electronic-structure) effects. Here we present a deep 3D convolutional neural network (3D CNN) based framework combined with a voxelization technique to design interatomic potentials for chemically complex alloys. We highlight the performance of the 3D CNN model and its efficacy in computing potentials using the medium-entropy alloy TaNbMo. In order to provide insights into the effect of voxel resolution, we implemented two approaches based on the inner and outer bounding boxes. An efficient 3D CNN model, which is as accurate as the density-functional theory (DFT) approach, for calculating potentials will provide a promising schema for accurate atomistic simulations of structure and dynamics of general multi-principle element alloys.

36 MATERIALS SCIENCE↗